#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/67/7026752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026752
loop_
_publ_author_name
'Petrov, Pavel A.'
'Virovets, Alexander V.'
'Alberola, Antonio'
'Llusar, Rosa'
'Konchenko, Sergey N.'
_publ_section_title
;
 Unexpected transformation of a diamagnetic Mo3(μ3-S)(μ-S)3 to a
 paramagnetic Mo3(μ3-S)2(μ-S)3 cluster core by reaction of
 [Mo3S4(dppe)3Br3]PF6 with (t)BuSNa.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8875
_journal_page_last               8877
_journal_paper_doi               10.1039/c0dt00675k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
' (C78 H72 Mo3 P6 S5), 0.25(C4 H10 O), (F6 P)'
_chemical_formula_sum            'C79 H74.5 F6 Mo3 O0.25 P7 S5'
_chemical_formula_weight         1806.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.443(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   49.600(15)
_cell_length_b                   14.189(7)
_cell_length_c                   45.975(14)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.3052
_cell_measurement_theta_min      2.2632
_cell_volume                     30318(2)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            89874
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.733744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1827
_refine_ls_number_reflns         30866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²+18.4336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                19585
_reflns_number_total             30866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00675k.txt
_cod_data_source_block           pe196
_cod_original_cell_volume        30318(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C79 H74.50 F6 Mo3 O0.25 P7 S5'
_cod_database_code               7026752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.163655(9) 0.57401(3) 0.870526(9) 0.01887(9) Uani 1 1 d .
Mo2 Mo 0.177031(9) 0.47052(3) 0.921901(9) 0.01849(9) Uani 1 1 d .
Mo3 Mo 0.129757(9) 0.43138(3) 0.873544(9) 0.01863(9) Uani 1 1 d .
Mo4 Mo 0.406462(8) 0.57488(3) 0.881387(9) 0.01639(9) Uani 1 1 d .
Mo5 Mo 0.409306(8) 0.39706(3) 0.902932(9) 0.01597(9) Uani 1 1 d .
Mo6 Mo 0.377850(8) 0.43621(3) 0.844042(9) 0.01691(9) Uani 1 1 d .
S1 S 0.13549(3) 0.57217(8) 0.90426(3) 0.0208(3) Uani 1 1 d .
S2 S 0.17823(3) 0.41099(7) 0.87312(3) 0.0210(3) Uani 1 1 d .
S3 S 0.20433(3) 0.60109(8) 0.91707(3) 0.0220(3) Uani 1 1 d .
S4 S 0.12156(3) 0.53115(8) 0.82917(3) 0.0231(3) Uani 1 1 d .
S5 S 0.14436(3) 0.34226(8) 0.91955(3) 0.0232(3) Uani 1 1 d .
S6 S 0.36599(2) 0.49436(7) 0.88804(3) 0.0183(2) Uani 1 1 d .
S7 S 0.42928(2) 0.44657(7) 0.86499(3) 0.0194(3) Uani 1 1 d .
S8 S 0.43424(2) 0.52709(7) 0.93341(3) 0.0188(2) Uani 1 1 d .
S9 S 0.38120(3) 0.28432(8) 0.86639(3) 0.0208(3) Uani 1 1 d .
S10 S 0.37873(3) 0.59776(8) 0.82887(3) 0.0211(3) Uani 1 1 d .
P11 P 0.16064(3) 0.75306(8) 0.86753(3) 0.0229(3) Uani 1 1 d .
P12 P 0.19834(3) 0.61117(8) 0.84182(3) 0.0225(3) Uani 1 1 d .
P21 P 0.17825(3) 0.48432(8) 0.97732(3) 0.0219(3) Uani 1 1 d .
P22 P 0.21830(3) 0.36126(8) 0.95058(3) 0.0232(3) Uani 1 1 d .
P31 P 0.07584(3) 0.44407(8) 0.86448(3) 0.0240(3) Uani 1 1 d .
P32 P 0.10851(3) 0.30050(8) 0.83444(3) 0.0214(3) Uani 1 1 d .
P41 P 0.39677(3) 0.73269(8) 0.90315(3) 0.0204(3) Uani 1 1 d .
P42 P 0.44947(3) 0.67978(8) 0.88443(3) 0.0212(3) Uani 1 1 d .
P51 P 0.39707(3) 0.30751(8) 0.94612(3) 0.0201(3) Uani 1 1 d .
P52 P 0.44907(3) 0.26955(8) 0.91933(3) 0.0195(3) Uani 1 1 d .
P61 P 0.32522(3) 0.43852(8) 0.80580(3) 0.0216(3) Uani 1 1 d .
P62 P 0.38398(3) 0.38963(8) 0.79305(3) 0.0214(3) Uani 1 1 d .
C11 C 0.19496(11) 0.7897(3) 0.86483(12) 0.0270(12) Uani 1 1 d .
H11A H 0.1953 0.8589 0.8622 0.032 Uiso 1 1 calc R
H11B H 0.2110 0.7721 0.8840 0.032 Uiso 1 1 calc R
C12 C 0.19811(11) 0.7394(3) 0.83668(12) 0.0285(12) Uani 1 1 d .
H12A H 0.2162 0.7594 0.8341 0.034 Uiso 1 1 calc R
H12B H 0.1819 0.7573 0.8177 0.034 Uiso 1 1 calc R
C21 C 0.19012(10) 0.3679(3) 0.99429(12) 0.0260(11) Uani 1 1 d .
H21A H 0.1922 0.3678 1.0165 0.031 Uiso 1 1 calc R
H21B H 0.1758 0.3195 0.9834 0.031 Uiso 1 1 calc R
C22 C 0.21925(11) 0.3461(3) 0.99090(11) 0.0300(12) Uani 1 1 d .
H22A H 0.2248 0.2804 0.9976 0.036 Uiso 1 1 calc R
H22B H 0.2341 0.3883 1.0048 0.036 Uiso 1 1 calc R
C31 C 0.05591(10) 0.3757(3) 0.82911(12) 0.0283(12) Uani 1 1 d .
H31A H 0.0483 0.3176 0.8354 0.034 Uiso 1 1 calc R
H31B H 0.0393 0.4135 0.8161 0.034 Uiso 1 1 calc R
C32 C 0.07404(10) 0.3481(3) 0.80947(11) 0.0258(11) Uani 1 1 d .
H32A H 0.0773 0.4041 0.7983 0.031 Uiso 1 1 calc R
H32B H 0.0637 0.3003 0.7939 0.031 Uiso 1 1 calc R
C41 C 0.43198(10) 0.7700(3) 0.93020(11) 0.0238(11) Uani 1 1 d .
H41A H 0.4302 0.8328 0.9388 0.029 Uiso 1 1 calc R
H41B H 0.4387 0.7249 0.9477 0.029 Uiso 1 1 calc R
C42 C 0.45413(10) 0.7748(3) 0.91381(12) 0.0278(12) Uani 1 1 d .
H42A H 0.4737 0.7702 0.9296 0.033 Uiso 1 1 calc R
H42B H 0.4525 0.8368 0.9034 0.033 Uiso 1 1 calc R
C51 C 0.42764(10) 0.2288(3) 0.96542(11) 0.0256(11) Uani 1 1 d .
H51A H 0.4438 0.2658 0.9797 0.031 Uiso 1 1 calc R
H51B H 0.4218 0.1811 0.9778 0.031 Uiso 1 1 calc R
C52 C 0.43747(11) 0.1798(3) 0.94145(11) 0.0260(11) Uani 1 1 d .
H52A H 0.4215 0.1421 0.9272 0.031 Uiso 1 1 calc R
H52B H 0.4536 0.1366 0.9519 0.031 Uiso 1 1 calc R
C61 C 0.32576(11) 0.4016(3) 0.76753(11) 0.0302(12) Uani 1 1 d .
H61A H 0.3257 0.3319 0.7663 0.036 Uiso 1 1 calc R
H61B H 0.3083 0.4253 0.7510 0.036 Uiso 1 1 calc R
C62 C 0.35275(10) 0.4402(3) 0.76237(11) 0.0280(12) Uani 1 1 d .
H62A H 0.3532 0.5099 0.7637 0.034 Uiso 1 1 calc R
H62B H 0.3528 0.4215 0.7417 0.034 Uiso 1 1 calc R
C111 C 0.13401(11) 0.8205(3) 0.83695(11) 0.0243(11) Uani 1 1 d .
C112 C 0.10705(11) 0.7834(3) 0.82120(12) 0.0302(12) Uani 1 1 d .
H11C H 0.1026 0.7213 0.8258 0.036 Uiso 1 1 calc R
C113 C 0.08650(12) 0.8357(4) 0.79886(13) 0.0374(14) Uani 1 1 d .
H11D H 0.0681 0.8090 0.7881 0.045 Uiso 1 1 calc R
C114 C 0.09246(12) 0.9265(4) 0.79200(12) 0.0357(13) Uani 1 1 d .
H11E H 0.0783 0.9624 0.7767 0.043 Uiso 1 1 calc R
C115 C 0.11919(12) 0.9643(3) 0.80757(13) 0.0367(14) Uani 1 1 d .
H11F H 0.1235 1.0266 0.8030 0.044 Uiso 1 1 calc R
C116 C 0.13985(11) 0.9125(3) 0.82984(12) 0.0301(12) Uani 1 1 d .
H11G H 0.1582 0.9394 0.8404 0.036 Uiso 1 1 calc R
C121 C 0.15874(11) 0.8047(3) 0.90293(11) 0.0254(11) Uani 1 1 d .
C122 C 0.18289(12) 0.8358(3) 0.92686(12) 0.0342(13) Uani 1 1 d .
H12C H 0.2011 0.8356 0.9244 0.041 Uiso 1 1 calc R
C123 C 0.18062(13) 0.8673(4) 0.95434(12) 0.0427(15) Uani 1 1 d .
H12D H 0.1973 0.8876 0.9708 0.051 Uiso 1 1 calc R
C124 C 0.15444(14) 0.8693(4) 0.95800(13) 0.0433(15) Uani 1 1 d .
H12E H 0.1530 0.8920 0.9768 0.052 Uiso 1 1 calc R
C125 C 0.13010(13) 0.8386(3) 0.93463(13) 0.0377(14) Uani 1 1 d .
H12F H 0.1120 0.8396 0.9373 0.045 Uiso 1 1 calc R
C126 C 0.13231(12) 0.8064(3) 0.90713(12) 0.0305(12) Uani 1 1 d .
H12G H 0.1156 0.7851 0.8909 0.037 Uiso 1 1 calc R
C131 C 0.23572(11) 0.5815(3) 0.86416(11) 0.0280(12) Uani 1 1 d .
C132 C 0.25696(12) 0.6483(4) 0.87688(13) 0.0411(14) Uani 1 1 d .
H13A H 0.2522 0.7134 0.8746 0.049 Uiso 1 1 calc R
C133 C 0.28499(13) 0.6208(5) 0.89280(15) 0.0563(18) Uani 1 1 d .
H13B H 0.2993 0.6673 0.9016 0.068 Uiso 1 1 calc R
C134 C 0.29239(13) 0.5275(6) 0.89599(14) 0.0568(19) Uani 1 1 d .
H13C H 0.3118 0.5092 0.9066 0.068 Uiso 1 1 calc R
C135 C 0.27164(13) 0.4609(5) 0.88381(14) 0.0500(17) Uani 1 1 d .
H13D H 0.2765 0.3960 0.8865 0.060 Uiso 1 1 calc R
C136 C 0.24349(12) 0.4872(4) 0.86758(13) 0.0389(14) Uani 1 1 d .
H13E H 0.2294 0.4402 0.8587 0.047 Uiso 1 1 calc R
C141 C 0.19507(11) 0.5646(3) 0.80391(12) 0.0289(12) Uani 1 1 d .
C142 C 0.17982(11) 0.4831(3) 0.79245(12) 0.0338(13) Uani 1 1 d .
H14A H 0.1694 0.4528 0.8037 0.041 Uiso 1 1 calc R
C143 C 0.17963(13) 0.4453(4) 0.76453(14) 0.0464(16) Uani 1 1 d .
H14B H 0.1690 0.3895 0.7566 0.056 Uiso 1 1 calc R
C144 C 0.19491(14) 0.4891(5) 0.74830(14) 0.0535(17) Uani 1 1 d .
H14C H 0.1950 0.4629 0.7293 0.064 Uiso 1 1 calc R
C145 C 0.21006(14) 0.5708(5) 0.75953(14) 0.0530(17) Uani 1 1 d .
H14D H 0.2202 0.6013 0.7481 0.064 Uiso 1 1 calc R
C146 C 0.21034(12) 0.6077(4) 0.78715(12) 0.0404(14) Uani 1 1 d .
H14E H 0.2211 0.6633 0.7950 0.048 Uiso 1 1 calc R
C211 C 0.20276(10) 0.5648(3) 1.00533(11) 0.0248(11) Uani 1 1 d .
C212 C 0.20852(11) 0.6531(3) 0.99533(12) 0.0288(12) Uani 1 1 d .
H21C H 0.2007 0.6692 0.9740 0.035 Uiso 1 1 calc R
C213 C 0.22563(12) 0.7169(4) 1.01650(14) 0.0377(14) Uani 1 1 d .
H21D H 0.2294 0.7768 1.0095 0.045 Uiso 1 1 calc R
C214 C 0.23722(12) 0.6953(4) 1.04735(14) 0.0437(15) Uani 1 1 d .
H21E H 0.2486 0.7405 1.0616 0.052 Uiso 1 1 calc R
C215 C 0.23248(12) 0.6084(4) 1.05768(14) 0.0432(15) Uani 1 1 d .
H21F H 0.2409 0.5927 1.0790 0.052 Uiso 1 1 calc R
C216 C 0.21538(11) 0.5437(4) 1.03698(12) 0.0335(13) Uani 1 1 d .
H21G H 0.2121 0.4838 1.0443 0.040 Uiso 1 1 calc R
C221 C 0.14346(10) 0.5068(3) 0.98125(11) 0.0249(11) Uani 1 1 d .
C222 C 0.12288(11) 0.4380(4) 0.97694(12) 0.0337(13) Uani 1 1 d .
H22C H 0.1271 0.3752 0.9727 0.040 Uiso 1 1 calc R
C223 C 0.09618(12) 0.4582(4) 0.97861(13) 0.0359(13) Uani 1 1 d .
H22D H 0.0824 0.4093 0.9757 0.043 Uiso 1 1 calc R
C226 C 0.13647(12) 0.5975(4) 0.98703(16) 0.0510(18) Uani 1 1 d .
H22E H 0.1502 0.6466 0.9898 0.061 Uiso 1 1 calc R
C224 C 0.08948(13) 0.5476(4) 0.98443(15) 0.0491(16) Uani 1 1 d .
H22G H 0.0711 0.5619 0.9854 0.059 Uiso 1 1 calc R
C225 C 0.11016(14) 0.6176(4) 0.98888(19) 0.073(2) Uani 1 1 d .
H22F H 0.1060 0.6802 0.9933 0.088 Uiso 1 1 calc R
C231 C 0.25570(10) 0.3919(3) 0.95700(11) 0.0250(11) Uani 1 1 d .
C232 C 0.26462(11) 0.4845(3) 0.96510(11) 0.0276(12) Uani 1 1 d .
H23A H 0.2510 0.5306 0.9660 0.033 Uiso 1 1 calc R
C233 C 0.29305(11) 0.5098(4) 0.97176(12) 0.0334(13) Uani 1 1 d .
H23B H 0.2988 0.5733 0.9770 0.040 Uiso 1 1 calc R
C234 C 0.31296(12) 0.4440(4) 0.97091(12) 0.0367(13) Uani 1 1 d .
H23C H 0.3325 0.4617 0.9759 0.044 Uiso 1 1 calc R
C235 C 0.30473(12) 0.3529(4) 0.96286(12) 0.0351(13) Uani 1 1 d .
H23D H 0.3186 0.3074 0.9623 0.042 Uiso 1 1 calc R
C236 C 0.27619(10) 0.3269(3) 0.95557(11) 0.0273(12) Uani 1 1 d .
H23E H 0.2705 0.2638 0.9495 0.033 Uiso 1 1 calc R
C241 C 0.21376(11) 0.2441(3) 0.93351(13) 0.0316(13) Uani 1 1 d .
C242 C 0.20153(12) 0.1721(4) 0.94517(16) 0.0523(18) Uani 1 1 d .
H24A H 0.1965 0.1827 0.9631 0.063 Uiso 1 1 calc R
C243 C 0.19661(16) 0.0852(4) 0.9308(2) 0.082(3) Uani 1 1 d .
H24D H 0.1884 0.0360 0.9390 0.098 Uiso 1 1 calc R
C244 C 0.20335(17) 0.0691(5) 0.9051(2) 0.088(3) Uani 1 1 d .
H24E H 0.1993 0.0096 0.8951 0.105 Uiso 1 1 calc R
C245 C 0.21600(16) 0.1384(5) 0.89351(16) 0.070(2) Uani 1 1 d .
H24C H 0.2217 0.1255 0.8762 0.084 Uiso 1 1 calc R
C246 C 0.22060(13) 0.2284(4) 0.90710(13) 0.0473(16) Uani 1 1 d .
H24B H 0.2283 0.2777 0.8984 0.057 Uiso 1 1 calc R
C311 C 0.06258(10) 0.5648(3) 0.85771(12) 0.0283(12) Uani 1 1 d .
C312 C 0.04891(11) 0.6002(4) 0.82787(13) 0.0348(13) Uani 1 1 d .
H31C H 0.0460 0.5603 0.8104 0.042 Uiso 1 1 calc R
C313 C 0.03954(12) 0.6932(4) 0.82332(16) 0.0448(16) Uani 1 1 d .
H31G H 0.0300 0.7162 0.8029 0.054 Uiso 1 1 calc R
C314 C 0.04412(13) 0.7518(4) 0.84825(18) 0.0519(18) Uani 1 1 d .
H31F H 0.0380 0.8156 0.8450 0.062 Uiso 1 1 calc R
C315 C 0.05753(12) 0.7187(4) 0.87790(16) 0.0456(16) Uani 1 1 d .
H31D H 0.0602 0.7597 0.8950 0.055 Uiso 1 1 calc R
C316 C 0.06729(11) 0.6254(3) 0.88326(14) 0.0359(14) Uani 1 1 d .
H31E H 0.0769 0.6034 0.9038 0.043 Uiso 1 1 calc R
C321 C 0.06003(10) 0.3980(3) 0.89212(12) 0.0279(12) Uani 1 1 d .
C322 C 0.06904(11) 0.3089(4) 0.90500(13) 0.0356(13) Uani 1 1 d .
H32F H 0.0838 0.2765 0.9003 0.043 Uiso 1 1 calc R
C323 C 0.05666(12) 0.2679(4) 0.92453(14) 0.0407(14) Uani 1 1 d .
H32G H 0.0626 0.2068 0.9327 0.049 Uiso 1 1 calc R
C324 C 0.03576(12) 0.3153(4) 0.93224(13) 0.0412(14) Uani 1 1 d .
H32E H 0.0278 0.2880 0.9463 0.049 Uiso 1 1 calc R
C325 C 0.02655(11) 0.4020(4) 0.91942(13) 0.0375(14) Uani 1 1 d .
H32D H 0.0120 0.4342 0.9246 0.045 Uiso 1 1 calc R
C326 C 0.03814(11) 0.4434(4) 0.89907(13) 0.0329(13) Uani 1 1 d .
H32C H 0.0311 0.5026 0.8899 0.039 Uiso 1 1 calc R
C331 C 0.12732(10) 0.2631(3) 0.80862(12) 0.0259(11) Uani 1 1 d .
C332 C 0.11486(12) 0.2664(3) 0.77666(12) 0.0336(13) Uani 1 1 d .
H33A H 0.0961 0.2919 0.7671 0.040 Uiso 1 1 calc R
C333 C 0.13027(13) 0.2317(4) 0.75851(14) 0.0435(15) Uani 1 1 d .
H33E H 0.1220 0.2352 0.7365 0.052 Uiso 1 1 calc R
C334 C 0.15698(13) 0.1928(4) 0.77187(14) 0.0411(15) Uani 1 1 d .
H33C H 0.1669 0.1685 0.7592 0.049 Uiso 1 1 calc R
C335 C 0.16940(11) 0.1890(3) 0.80358(14) 0.0365(14) Uani 1 1 d .
H33D H 0.1880 0.1624 0.8129 0.044 Uiso 1 1 calc R
C336 C 0.15469(11) 0.2240(3) 0.82190(13) 0.0300(12) Uani 1 1 d .
H33B H 0.1634 0.2214 0.8439 0.036 Uiso 1 1 calc R
C341 C 0.09982(11) 0.1867(3) 0.84783(11) 0.0250(11) Uani 1 1 d .
C342 C 0.07386(11) 0.1411(3) 0.83290(13) 0.0329(13) Uani 1 1 d .
H34D H 0.0598 0.1701 0.8156 0.039 Uiso 1 1 calc R
C343 C 0.06829(12) 0.0535(3) 0.84308(14) 0.0406(15) Uani 1 1 d .
H34E H 0.0504 0.0229 0.8328 0.049 Uiso 1 1 calc R
C344 C 0.08897(13) 0.0105(4) 0.86836(14) 0.0412(15) Uani 1 1 d .
H34C H 0.0852 -0.0489 0.8756 0.049 Uiso 1 1 calc R
C345 C 0.11493(12) 0.0546(3) 0.88272(12) 0.0337(13) Uani 1 1 d .
H34B H 0.1293 0.0244 0.8995 0.040 Uiso 1 1 calc R
C346 C 0.12029(12) 0.1425(3) 0.87301(12) 0.0289(12) Uani 1 1 d .
H34A H 0.1381 0.1730 0.8836 0.035 Uiso 1 1 calc R
C411 C 0.38282(10) 0.8330(3) 0.87758(11) 0.0239(11) Uani 1 1 d .
C412 C 0.35905(11) 0.8177(3) 0.85127(13) 0.0341(13) Uani 1 1 d .
H41C H 0.3520 0.7554 0.8461 0.041 Uiso 1 1 calc R
C413 C 0.34538(13) 0.8923(4) 0.83228(15) 0.0517(17) Uani 1 1 d .
H41D H 0.3289 0.8810 0.8143 0.062 Uiso 1 1 calc R
C414 C 0.35579(13) 0.9835(4) 0.83954(15) 0.0510(17) Uani 1 1 d .
H41E H 0.3465 1.0348 0.8267 0.061 Uiso 1 1 calc R
C415 C 0.37963(13) 0.9987(4) 0.86541(15) 0.0477(16) Uani 1 1 d .
H41F H 0.3870 1.0609 0.8703 0.057 Uiso 1 1 calc R
C416 C 0.39320(12) 0.9246(3) 0.88463(13) 0.0364(13) Uani 1 1 d .
H41G H 0.4096 0.9363 0.9026 0.044 Uiso 1 1 calc R
C421 C 0.37357(11) 0.7327(3) 0.92633(12) 0.0264(12) Uani 1 1 d .
C422 C 0.35302(13) 0.8023(4) 0.92342(15) 0.0459(16) Uani 1 1 d .
H42C H 0.3512 0.8530 0.9094 0.055 Uiso 1 1 calc R
C423 C 0.33537(14) 0.7980(4) 0.94081(16) 0.0557(19) Uani 1 1 d .
H42D H 0.3213 0.8457 0.9385 0.067 Uiso 1 1 calc R
C424 C 0.33788(13) 0.7258(4) 0.96148(15) 0.0470(16) Uani 1 1 d .
H42E H 0.3259 0.7238 0.9737 0.056 Uiso 1 1 calc R
C425 C 0.35789(12) 0.6565(4) 0.96432(13) 0.0365(14) Uani 1 1 d .
H42F H 0.3598 0.6063 0.9785 0.044 Uiso 1 1 calc R
C426 C 0.37541(11) 0.6597(3) 0.94650(12) 0.0272(12) Uani 1 1 d .
H42G H 0.3889 0.6105 0.9483 0.033 Uiso 1 1 calc R
C431 C 0.45030(10) 0.7491(3) 0.85133(11) 0.0208(11) Uani 1 1 d .
C432 C 0.42474(11) 0.7841(3) 0.83051(11) 0.0264(12) Uani 1 1 d .
H43A H 0.4070 0.7664 0.8325 0.032 Uiso 1 1 calc R
C433 C 0.42473(12) 0.8445(3) 0.80679(12) 0.0333(13) Uani 1 1 d .
H43B H 0.4071 0.8698 0.7932 0.040 Uiso 1 1 calc R
C434 C 0.45006(14) 0.8679(4) 0.80292(13) 0.0404(15) Uani 1 1 d .
H43C H 0.4500 0.9072 0.7862 0.048 Uiso 1 1 calc R
C435 C 0.47571(13) 0.8335(4) 0.82370(13) 0.0383(14) Uani 1 1 d .
H43D H 0.4933 0.8502 0.8212 0.046 Uiso 1 1 calc R
C436 C 0.47605(11) 0.7759(3) 0.84775(13) 0.0315(13) Uani 1 1 d .
H43E H 0.4939 0.7541 0.8620 0.038 Uiso 1 1 calc R
C441 C 0.48256(10) 0.6115(3) 0.89619(12) 0.0275(12) Uani 1 1 d .
C442 C 0.49917(11) 0.5981(4) 0.92713(14) 0.0387(14) Uani 1 1 d .
H44A H 0.4943 0.6299 0.9428 0.046 Uiso 1 1 calc R
C443 C 0.52286(13) 0.5386(4) 0.93539(17) 0.0551(18) Uani 1 1 d .
H44B H 0.5344 0.5310 0.9566 0.066 Uiso 1 1 calc R
C444 C 0.52960(14) 0.4910(4) 0.9130(2) 0.060(2) Uani 1 1 d .
H44C H 0.5457 0.4496 0.9188 0.072 Uiso 1 1 calc R
C445 C 0.51333(13) 0.5026(4) 0.88228(18) 0.0509(17) Uani 1 1 d .
H44D H 0.5182 0.4694 0.8669 0.061 Uiso 1 1 calc R
C446 C 0.48975(11) 0.5624(3) 0.87354(14) 0.0354(13) Uani 1 1 d .
H44E H 0.4785 0.5700 0.8522 0.042 Uiso 1 1 calc R
C511 C 0.36598(11) 0.2287(3) 0.93183(11) 0.0250(11) Uani 1 1 d .
C512 C 0.34024(11) 0.2645(4) 0.91126(12) 0.0325(13) Uani 1 1 d .
H51C H 0.3393 0.3281 0.9046 0.039 Uiso 1 1 calc R
C513 C 0.31618(12) 0.2080(4) 0.90056(14) 0.0477(16) Uani 1 1 d .
H51D H 0.2987 0.2334 0.8867 0.057 Uiso 1 1 calc R
C514 C 0.31714(15) 0.1149(4) 0.90977(15) 0.0550(18) Uani 1 1 d .
H51E H 0.3005 0.0764 0.9021 0.066 Uiso 1 1 calc R
C515 C 0.34232(14) 0.0785(4) 0.93005(15) 0.0494(16) Uani 1 1 d .
H51F H 0.3431 0.0147 0.9366 0.059 Uiso 1 1 calc R
C516 C 0.36668(12) 0.1346(3) 0.94104(13) 0.0375(14) Uani 1 1 d .
H51G H 0.3841 0.1088 0.9550 0.045 Uiso 1 1 calc R
C521 C 0.39274(10) 0.3619(3) 0.98033(11) 0.0223(11) Uani 1 1 d .
C522 C 0.37966(10) 0.3118(3) 0.99820(11) 0.0265(11) Uani 1 1 d .
H52C H 0.3715 0.2515 0.9915 0.032 Uiso 1 1 calc R
C523 C 0.37866(11) 0.3498(4) 1.02556(12) 0.0331(13) Uani 1 1 d .
H52D H 0.3697 0.3158 1.0375 0.040 Uiso 1 1 calc R
C524 C 0.39066(11) 0.4367(4) 1.03552(12) 0.0322(12) Uani 1 1 d .
H52E H 0.3901 0.4623 1.0544 0.039 Uiso 1 1 calc R
C525 C 0.40339(11) 0.4861(4) 1.01821(12) 0.0329(13) Uani 1 1 d .
H52F H 0.4114 0.5464 1.0250 0.039 Uiso 1 1 calc R
C526 C 0.40469(11) 0.4491(3) 0.99091(12) 0.0299(12) Uani 1 1 d .
H52G H 0.4138 0.4838 0.9793 0.036 Uiso 1 1 calc R
C531 C 0.45634(10) 0.2008(3) 0.88935(11) 0.0224(11) Uani 1 1 d .
C532 C 0.46772(10) 0.2460(3) 0.86913(12) 0.0276(12) Uani 1 1 d .
H53A H 0.4703 0.3124 0.8702 0.033 Uiso 1 1 calc R
C533 C 0.47514(11) 0.1940(4) 0.84766(12) 0.0329(13) Uani 1 1 d .
H53B H 0.4828 0.2251 0.8339 0.039 Uiso 1 1 calc R
C534 C 0.47162(12) 0.0978(4) 0.84590(13) 0.0382(14) Uani 1 1 d .
H53C H 0.4768 0.0630 0.8310 0.046 Uiso 1 1 calc R
C535 C 0.46053(12) 0.0517(3) 0.86564(13) 0.0382(14) Uani 1 1 d .
H53D H 0.4582 -0.0149 0.8646 0.046 Uiso 1 1 calc R
C536 C 0.45286(11) 0.1036(3) 0.88690(12) 0.0326(13) Uani 1 1 d .
H53E H 0.4450 0.0719 0.9003 0.039 Uiso 1 1 calc R
C541 C 0.48538(10) 0.2982(3) 0.94605(11) 0.0236(11) Uani 1 1 d .
C542 C 0.50970(11) 0.2510(3) 0.94447(13) 0.0346(13) Uani 1 1 d .
H54A H 0.5076 0.2054 0.9287 0.041 Uiso 1 1 calc R
C543 C 0.53667(11) 0.2707(4) 0.96581(13) 0.0371(14) Uani 1 1 d .
H54B H 0.5531 0.2396 0.9643 0.045 Uiso 1 1 calc R
C544 C 0.53998(11) 0.3351(4) 0.98922(12) 0.0352(13) Uani 1 1 d .
H54C H 0.5585 0.3476 1.0040 0.042 Uiso 1 1 calc R
C545 C 0.51618(11) 0.3815(3) 0.99113(12) 0.0336(13) Uani 1 1 d .
H54D H 0.5183 0.4255 1.0074 0.040 Uiso 1 1 calc R
C546 C 0.48906(11) 0.3637(3) 0.96931(11) 0.0271(12) Uani 1 1 d .
H54E H 0.4729 0.3972 0.9704 0.033 Uiso 1 1 calc R
C611 C 0.30809(10) 0.5542(3) 0.79960(12) 0.0240(11) Uani 1 1 d .
C612 C 0.29552(11) 0.5925(3) 0.77029(13) 0.0352(13) Uani 1 1 d .
H61C H 0.2957 0.5588 0.7525 0.042 Uiso 1 1 calc R
C613 C 0.28247(12) 0.6815(4) 0.76702(14) 0.0457(16) Uani 1 1 d .
H61E H 0.2743 0.7084 0.7469 0.055 Uiso 1 1 calc R
C614 C 0.28126(12) 0.7303(4) 0.79201(15) 0.0400(14) Uani 1 1 d .
H61F H 0.2721 0.7901 0.7894 0.048 Uiso 1 1 calc R
C615 C 0.29346(11) 0.6919(4) 0.82125(14) 0.0388(14) Uani 1 1 d .
H61G H 0.2926 0.7251 0.8389 0.047 Uiso 1 1 calc R
C616 C 0.30699(11) 0.6047(3) 0.82491(12) 0.0317(12) Uani 1 1 d .
H61H H 0.3156 0.5792 0.8452 0.038 Uiso 1 1 calc R
C621 C 0.29778(11) 0.3609(3) 0.81063(11) 0.0252(11) Uani 1 1 d .
C622 C 0.27063(11) 0.3913(4) 0.80747(13) 0.0365(13) Uani 1 1 d .
H62C H 0.2656 0.4558 0.8031 0.044 Uiso 1 1 calc R
C623 C 0.25034(12) 0.3280(4) 0.81064(14) 0.0436(15) Uani 1 1 d .
H62D H 0.2316 0.3497 0.8086 0.052 Uiso 1 1 calc R
C624 C 0.25709(12) 0.2355(4) 0.81668(13) 0.0388(14) Uani 1 1 d .
H62E H 0.2431 0.1926 0.8186 0.047 Uiso 1 1 calc R
C625 C 0.28439(12) 0.2039(4) 0.81995(13) 0.0425(15) Uani 1 1 d .
H62F H 0.2891 0.1392 0.8241 0.051 Uiso 1 1 calc R
C626 C 0.30483(11) 0.2660(3) 0.81722(13) 0.0371(14) Uani 1 1 d .
H62G H 0.3236 0.2442 0.8198 0.044 Uiso 1 1 calc R
C631 C 0.38373(10) 0.2664(3) 0.78112(11) 0.0244(11) Uani 1 1 d .
C632 C 0.37536(11) 0.2427(3) 0.74993(12) 0.0325(13) Uani 1 1 d .
H63A H 0.3692 0.2909 0.7347 0.039 Uiso 1 1 calc R
C633 C 0.37587(12) 0.1511(4) 0.74067(13) 0.0387(14) Uani 1 1 d .
H63B H 0.3701 0.1364 0.7192 0.046 Uiso 1 1 calc R
C634 C 0.38464(12) 0.0808(3) 0.76229(13) 0.0368(14) Uani 1 1 d .
H63C H 0.3845 0.0172 0.7558 0.044 Uiso 1 1 calc R
C635 C 0.39364(12) 0.1018(4) 0.79362(13) 0.0396(14) Uani 1 1 d .
H63D H 0.4002 0.0532 0.8087 0.047 Uiso 1 1 calc R
C636 C 0.39301(12) 0.1947(3) 0.80277(12) 0.0344(13) Uani 1 1 d .
H63E H 0.3990 0.2094 0.8243 0.041 Uiso 1 1 calc R
C641 C 0.41616(11) 0.4364(3) 0.78801(11) 0.0272(11) Uani 1 1 d .
C642 C 0.41940(13) 0.5325(4) 0.78448(12) 0.0368(14) Uani 1 1 d .
H64A H 0.4039 0.5739 0.7830 0.044 Uiso 1 1 calc R
C643 C 0.44478(15) 0.5687(4) 0.78302(14) 0.0512(17) Uani 1 1 d .
H64B H 0.4466 0.6345 0.7803 0.061 Uiso 1 1 calc R
C644 C 0.46725(14) 0.5095(5) 0.78542(15) 0.0576(19) Uani 1 1 d .
H64C H 0.4848 0.5344 0.7847 0.069 Uiso 1 1 calc R
C645 C 0.46451(12) 0.4140(4) 0.78888(14) 0.0471(16) Uani 1 1 d .
H64D H 0.4801 0.3732 0.7904 0.056 Uiso 1 1 calc R
C646 C 0.43910(11) 0.3774(4) 0.79021(12) 0.0374(14) Uani 1 1 d .
H64E H 0.4373 0.3114 0.7926 0.045 Uiso 1 1 calc R
P1 P 0.24500(4) 0.95828(10) 0.83031(4) 0.0431(4) Uani 1 1 d .
F11 F 0.23406(11) 1.0295(3) 0.80215(9) 0.1007(17) Uani 1 1 d .
F12 F 0.21388(8) 0.9664(3) 0.83256(11) 0.0839(14) Uani 1 1 d .
F13 F 0.25315(10) 0.8890(3) 0.85856(10) 0.0947(16) Uani 1 1 d .
F14 F 0.23371(9) 0.8712(2) 0.80748(9) 0.0764(13) Uani 1 1 d .
F15 F 0.25606(9) 1.0448(2) 0.85355(8) 0.0665(11) Uani 1 1 d .
F16 F 0.27438(10) 0.9535(3) 0.82648(15) 0.126(2) Uani 1 1 d .
P2 P 0.0000 0.23446(15) 0.7500 0.0423(6) Uani 1 2 d S
F21 F 0.03198(7) 0.2351(3) 0.74970(9) 0.0792(14) Uani 1 1 d .
F22 F 0.00847(17) 0.1985(5) 0.78714(18) 0.048(2) Uani 0.50 1 d P
F23 F -0.00993(14) 0.1280(4) 0.74114(19) 0.063(2) Uani 0.50 1 d P
F24 F -0.01163(16) 0.2662(8) 0.71718(19) 0.066(3) Uani 0.50 1 d P
F25 F 0.00695(15) 0.3398(4) 0.76456(19) 0.062(2) Uani 0.50 1 d P
P3 P 0.5000 0.0000 1.0000 0.0686(9) Uani 1 2 d S
F31 F 0.51023(15) -0.0985(4) 0.99340(12) 0.151(3) Uani 1 1 d .
F32 F 0.50201(15) -0.0353(4) 1.03212(14) 0.169(3) Uani 1 1 d .
F33 F 0.46798(13) -0.0252(5) 0.9857(2) 0.196(4) Uani 1 1 d .
C1S C 0.04329(15) 0.6216(5) 0.73977(17) 0.073(2) Uani 1 1 d .
H1SA H 0.0566 0.5873 0.7321 0.109 Uiso 1 1 calc R
H1SB H 0.0538 0.6467 0.7605 0.109 Uiso 1 1 calc R
H1SC H 0.0346 0.6737 0.7256 0.109 Uiso 1 1 calc R
C2S C 0.01976(13) 0.5550(4) 0.74141(15) 0.0496(16) Uani 1 1 d .
H2SA H 0.0100 0.5248 0.7210 0.059 Uiso 1 1 calc R
H2SB H 0.0280 0.5051 0.7571 0.059 Uiso 1 1 calc R
O1S O 0.0000 0.6117(4) 0.7500 0.0565(17) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Mo2 Mo1 Mo3 60.07(2) . .
S1 Mo1 Mo2 56.40(3) . .
S1 Mo1 Mo3 56.18(3) . .
S1 Mo1 P11 90.53(4) . .
S1 Mo1 P12 166.61(4) . .
S2 Mo1 Mo2 56.63(3) . .
S2 Mo1 Mo3 56.87(4) . .
S2 Mo1 S1 100.82(4) . .
S2 Mo1 P11 165.89(4) . .
S2 Mo1 P12 88.80(4) . .
S3 Mo1 Mo2 55.01(4) . .
S3 Mo1 Mo3 115.05(4) . .
S3 Mo1 S1 85.65(5) . .
S3 Mo1 S2 88.02(4) . .
S3 Mo1 P11 84.48(4) . .
S3 Mo1 P12 85.40(5) . .
S4 Mo1 Mo2 116.68(4) . .
S4 Mo1 Mo3 56.62(3) . .
S4 Mo1 S1 88.13(5) . .
S4 Mo1 S2 87.61(4) . .
S4 Mo1 S3 171.60(4) . .
S4 Mo1 P11 101.23(4) . .
S4 Mo1 P12 101.67(5) . .
P11 Mo1 Mo2 126.19(4) . .
P11 Mo1 Mo3 137.24(4) . .
P11 Mo1 P12 78.71(4) . .
P12 Mo1 Mo2 124.51(4) . .
P12 Mo1 Mo3 137.08(3) . .
C525 C524 C523 119.9(5) . .
Mo1 Mo2 Mo3 60.05(3) . .
S1 Mo2 Mo1 56.81(3) . .
S1 Mo2 Mo3 56.28(4) . .
S1 Mo2 S2 101.07(5) . .
S1 Mo2 S5 87.39(5) . .
S1 Mo2 P21 90.53(4) . .
S1 Mo2 P22 168.22(4) . .
S2 Mo2 Mo1 56.52(4) . .
S2 Mo2 Mo3 56.83(4) . .
S2 Mo2 P21 163.76(4) . .
S2 Mo2 P22 89.53(5) . .
S3 Mo2 Mo1 56.94(4) . .
S3 Mo2 Mo3 116.95(4) . .
S3 Mo2 S1 87.10(5) . .
S3 Mo2 S2 89.20(5) . .
S3 Mo2 S5 171.81(5) . .
S3 Mo2 P21 102.82(4) . .
S3 Mo2 P22 98.27(5) . .
S5 Mo2 Mo1 114.89(4) . .
S5 Mo2 Mo3 54.86(3) . .
S5 Mo2 S2 85.91(4) . .
S5 Mo2 P21 83.29(4) . .
S5 Mo2 P22 88.27(5) . .
P21 Mo2 Mo1 139.51(4) . .
P21 Mo2 Mo3 124.02(4) . .
P21 Mo2 P22 78.08(5) . .
P22 Mo2 Mo1 134.73(4) . .
P22 Mo2 Mo3 128.36(4) . .
Mo1 Mo3 Mo2 59.88(2) . .
S1 Mo3 Mo1 56.81(4) . .
S1 Mo3 Mo2 56.51(3) . .
S1 Mo3 S2 100.91(4) . .
S1 Mo3 P31 86.55(4) . .
S1 Mo3 P32 163.01(4) . .
S2 Mo3 Mo1 56.34(3) . .
S2 Mo3 Mo2 56.41(4) . .
S2 Mo3 P31 170.40(4) . .
S2 Mo3 P32 94.26(4) . .
S4 Mo3 Mo1 55.26(4) . .
S4 Mo3 Mo2 115.14(4) . .
S4 Mo3 S1 87.67(5) . .
S4 Mo3 S2 86.42(5) . .
S4 Mo3 P31 87.88(5) . .
S4 Mo3 P32 85.66(5) . .
S5 Mo3 Mo1 116.97(4) . .
S5 Mo3 Mo2 57.11(4) . .
S5 Mo3 S1 88.99(5) . .
S5 Mo3 S2 87.05(5) . .
S5 Mo3 S4 171.97(5) . .
S5 Mo3 P31 99.21(5) . .
S5 Mo3 P32 99.47(5) . .
P31 Mo3 Mo1 125.38(4) . .
P31 Mo3 Mo2 133.18(4) . .
P32 Mo3 Mo1 129.11(4) . .
P32 Mo3 Mo2 140.19(3) . .
P32 Mo3 P31 77.60(4) . .
C524 C525 C526 120.7(5) . .
Mo6 Mo4 Mo5 59.64(3) . .
S6 Mo4 Mo5 56.71(3) . .
S6 Mo4 Mo6 57.01(3) . .
S6 Mo4 P41 94.94(5) . .
S6 Mo4 P42 167.93(4) . .
S7 Mo4 Mo5 55.65(4) . .
S7 Mo4 Mo6 56.10(4) . .
S7 Mo4 S6 100.65(5) . .
S7 Mo4 S8 85.95(4) . .
S7 Mo4 P41 163.28(4) . .
S7 Mo4 P42 89.01(5) . .
S8 Mo4 Mo5 55.40(3) . .
S8 Mo4 Mo6 115.04(4) . .
S8 Mo4 S6 87.34(5) . .
S8 Mo4 P41 88.77(5) . .
S8 Mo4 P42 86.14(5) . .
S10 Mo4 Mo5 116.37(3) . .
S10 Mo4 Mo6 56.74(4) . .
S10 Mo4 S6 88.93(5) . .
S10 Mo4 S7 87.30(5) . .
S10 Mo4 S8 171.56(4) . .
S10 Mo4 P41 99.10(4) . .
S10 Mo4 P42 98.82(5) . .
P41 Mo4 Mo5 131.79(4) . .
P41 Mo4 Mo6 139.81(4) . .
P42 Mo4 Mo5 125.97(4) . .
P42 Mo4 Mo6 135.06(4) . .
P42 Mo4 P41 74.79(5) . .
Mo6 Mo5 Mo4 59.699(15) . .
S6 Mo5 Mo4 55.94(3) . .
S6 Mo5 Mo6 56.81(3) . .
S6 Mo5 P51 94.20(5) . .
S6 Mo5 P52 169.61(4) . .
S7 Mo5 Mo4 55.90(3) . .
S7 Mo5 Mo6 56.19(4) . .
S7 Mo5 S6 100.22(4) . .
S7 Mo5 P51 165.07(4) . .
S7 Mo5 P52 87.14(4) . .
S8 Mo5 Mo4 56.06(4) . .
S8 Mo5 Mo6 115.75(4) . .
S8 Mo5 S6 87.26(5) . .
S8 Mo5 S7 86.53(5) . .
S8 Mo5 S9 171.26(4) . .
S8 Mo5 P51 98.09(5) . .
S8 Mo5 P52 100.58(5) . .
S9 Mo5 Mo4 115.22(4) . .
S9 Mo5 Mo6 55.55(4) . .
S9 Mo5 S6 86.63(5) . .
S9 Mo5 S7 88.42(5) . .
S9 Mo5 P51 88.58(5) . .
S9 Mo5 P52 86.26(5) . .
P51 Mo5 Mo4 137.84(3) . .
P51 Mo5 Mo6 131.79(4) . .
P52 Mo5 Mo4 134.28(4) . .
P52 Mo5 Mo6 123.87(3) . .
P52 Mo5 P51 78.07(4) . .
C525 C526 C521 120.6(5) . .
Mo5 Mo6 Mo4 60.66(3) . .
S6 Mo6 Mo4 56.33(3) . .
S6 Mo6 Mo5 56.91(4) . .
S6 Mo6 P61 94.63(5) . .
S6 Mo6 P62 171.58(4) . .
S7 Mo6 Mo4 56.24(3) . .
S7 Mo6 Mo5 56.08(3) . .
S7 Mo6 S6 100.22(5) . .
S7 Mo6 S10 86.18(4) . .
S7 Mo6 P61 162.14(4) . .
S7 Mo6 P62 86.18(5) . .
S9 Mo6 Mo4 116.78(4) . .
S9 Mo6 Mo5 56.14(3) . .
S9 Mo6 S6 87.06(5) . .
S9 Mo6 S7 88.74(4) . .
S9 Mo6 S10 171.59(5) . .
S9 Mo6 P61 101.98(4) . .
S9 Mo6 P62 98.63(5) . .
S10 Mo6 Mo4 54.82(4) . .
S10 Mo6 Mo5 115.47(3) . .
S10 Mo6 S6 87.26(4) . .
S10 Mo6 P61 84.66(4) . .
S10 Mo6 P62 87.72(4) . .
P61 Mo6 Mo4 127.64(3) . .
P61 Mo6 Mo5 141.74(3) . .
P62 Mo6 Mo4 125.03(4) . .
P62 Mo6 Mo5 131.49(4) . .
P62 Mo6 P61 78.17(5) . .
Mo2 S1 Mo1 66.79(4) . .
Mo3 S1 Mo1 67.01(4) . .
Mo3 S1 Mo2 67.21(4) . .
C532 C531 P52 119.3(3) . .
C536 C531 C532 117.9(4) . .
C536 C531 P52 122.7(4) . .
Mo1 S2 Mo2 66.85(3) . .
Mo1 S2 Mo3 66.79(3) . .
Mo2 S2 Mo3 66.76(4) . .
C533 C532 C531 120.0(4) . .
Mo2 S3 Mo1 68.05(4) . .
Mo1 S4 Mo3 68.12(4) . .
C534 C533 C532 120.8(5) . .
Mo3 S5 Mo2 68.03(4) . .
Mo4 S6 Mo5 67.35(4) . .
Mo4 S6 Mo6 66.66(4) . .
Mo6 S6 Mo5 66.29(4) . .
C533 C534 C535 120.3(5) . .
Mo5 S7 Mo4 68.46(4) . .
Mo5 S7 Mo6 67.73(4) . .
Mo6 S7 Mo4 67.67(4) . .
Mo5 S8 Mo4 68.54(4) . .
C536 C535 C534 119.0(5) . .
Mo6 S9 Mo5 68.31(4) . .
Mo4 S10 Mo6 68.44(3) . .
C535 C536 C531 122.0(5) . .
C11 P11 Mo1 104.44(15) . .
C11 P11 C111 103.8(2) . .
C111 P11 Mo1 125.24(16) . .
C121 P11 Mo1 111.99(15) . .
C121 P11 C11 106.7(2) . .
C121 P11 C111 103.2(2) . .
C12 P12 Mo1 107.17(16) . .
C131 P12 Mo1 113.28(16) . .
C131 P12 C12 105.1(2) . .
C141 P12 Mo1 124.60(17) . .
C141 P12 C12 104.1(2) . .
C141 P12 C131 100.9(2) . .
C542 C541 P52 121.3(4) . .
C546 C541 C542 118.6(5) . .
C546 C541 P52 120.1(4) . .
C21 P21 Mo2 104.44(16) . .
C211 P21 Mo2 122.15(16) . .
C211 P21 C21 103.1(2) . .
C221 P21 Mo2 114.94(16) . .
C221 P21 C21 106.9(2) . .
C221 P21 C211 103.9(2) . .
C543 C542 C541 120.2(5) . .
C22 P22 Mo2 108.97(16) . .
C231 P22 Mo2 121.85(16) . .
C231 P22 C22 101.4(2) . .
C241 P22 Mo2 112.22(16) . .
C241 P22 C22 106.4(2) . .
C241 P22 C231 104.7(2) . .
C31 P31 Mo3 108.17(16) . .
C311 P31 Mo3 112.78(16) . .
C311 P31 C31 107.0(2) . .
C311 P31 C321 103.8(2) . .
C321 P31 Mo3 122.47(17) . .
C321 P31 C31 101.3(2) . .
C544 C543 C542 120.7(5) . .
C32 P32 Mo3 103.90(16) . .
C32 P32 C331 106.1(2) . .
C32 P32 C341 105.0(2) . .
C331 P32 Mo3 119.48(16) . .
C331 P32 C341 101.3(2) . .
C341 P32 Mo3 119.60(16) . .
C41 P41 Mo4 104.64(15) . .
C411 P41 Mo4 120.74(16) . .
C411 P41 C41 105.6(2) . .
C411 P41 C421 101.7(2) . .
C421 P41 Mo4 118.08(15) . .
C421 P41 C41 104.5(2) . .
C543 C544 C545 119.7(5) . .
C42 P42 Mo4 110.45(15) . .
C431 P42 Mo4 121.87(16) . .
C431 P42 C42 100.4(2) . .
C441 P42 Mo4 110.75(15) . .
C441 P42 C42 107.4(2) . .
C441 P42 C431 104.7(2) . .
C51 P51 Mo5 106.96(16) . .
C511 P51 Mo5 114.59(16) . .
C511 P51 C51 104.5(2) . .
C511 P51 C521 103.2(2) . .
C521 P51 Mo5 125.33(16) . .
C521 P51 C51 99.5(2) . .
C544 C545 C546 120.0(5) . .
C531 P52 Mo5 119.03(16) . .
C531 P52 C541 102.5(2) . .
C531 P52 C52 103.3(2) . .
C541 P52 Mo5 120.66(15) . .
C541 P52 C52 101.9(2) . .
C52 P52 Mo5 106.91(16) . .
C611 P61 Mo6 114.95(16) . .
C611 P61 C61 105.5(2) . .
C621 P61 Mo6 121.88(16) . .
C621 P61 C611 103.6(2) . .
C621 P61 C61 101.8(2) . .
C61 P61 Mo6 107.27(17) . .
C541 C546 C545 120.9(5) . .
C631 P62 Mo6 122.10(16) . .
C631 P62 C62 103.1(2) . .
C62 P62 Mo6 105.35(16) . .
C641 P62 Mo6 114.45(16) . .
C641 P62 C631 103.0(2) . .
C641 P62 C62 107.6(2) . .
C12 C11 P11 107.3(3) . .
C612 C611 P61 122.2(4) . .
C612 C611 C616 118.6(4) . .
C616 C611 P61 119.2(4) . .
C611 C612 C613 119.5(5) . .
C11 C12 P12 110.6(3) . .
C614 C613 C612 121.5(5) . .
C613 C614 C615 119.3(5) . .
C22 C21 P21 108.2(3) . .
C614 C615 C616 119.9(5) . .
C21 C22 P22 112.5(3) . .
C611 C616 C615 121.2(5) . .
C622 C621 P61 122.9(4) . .
C622 C621 C626 119.2(5) . .
C626 C621 P61 117.9(4) . .
C32 C31 P31 114.1(3) . .
C621 C622 C623 120.2(5) . .
C624 C623 C622 120.6(5) . .
C31 C32 P32 109.8(3) . .
C623 C624 C625 119.8(5) . .
C42 C41 P41 110.8(3) . .
C626 C625 C624 120.3(5) . .
C625 C626 C621 119.9(5) . .
C41 C42 P42 113.2(3) . .
C632 C631 P62 120.6(4) . .
C636 C631 P62 121.3(4) . .
C636 C631 C632 118.0(4) . .
C633 C632 C631 121.3(5) . .
C52 C51 P51 110.3(3) . .
C634 C633 C632 120.1(5) . .
C51 C52 P52 108.9(3) . .
C633 C634 C635 120.3(5) . .
C634 C635 C636 119.1(5) . .
C62 C61 P61 110.4(3) . .
C631 C636 C635 121.1(5) . .
C61 C62 P62 106.7(3) . .
C642 C641 P62 121.1(4) . .
C646 C641 P62 120.3(4) . .
C646 C641 C642 118.4(5) . .
C643 C642 C641 121.0(6) . .
C112 C111 P11 120.7(4) . .
C112 C111 C116 118.3(5) . .
C116 C111 P11 121.0(4) . .
C644 C643 C642 119.8(6) . .
C111 C112 C113 120.8(5) . .
C643 C644 C645 120.2(6) . .
C114 C113 C112 120.5(5) . .
C644 C645 C646 120.2(6) . .
C115 C114 C113 119.2(5) . .
C645 C646 C641 120.4(5) . .
C114 C115 C116 120.6(5) . .
F11 P1 F12 86.7(3) . .
F11 P1 F14 90.9(2) . .
F11 P1 F15 89.8(2) . .
F12 P1 F14 88.5(2) . .
F12 P1 F15 90.9(2) . .
F13 P1 F11 174.8(3) . .
F13 P1 F12 88.1(3) . .
F13 P1 F14 89.4(2) . .
F13 P1 F15 89.9(2) . .
F14 P1 F15 179.0(2) . .
F16 P1 F11 90.1(3) . .
F16 P1 F12 176.9(3) . .
F16 P1 F13 95.0(3) . .
F16 P1 F14 91.1(2) . .
F16 P1 F15 89.6(2) . .
C115 C116 C111 120.6(5) . .
C122 C121 P11 122.6(4) . .
C122 C121 C126 118.7(5) . .
C126 C121 P11 118.5(4) . .
C123 C122 C121 120.4(5) . .
C124 C123 C122 120.3(6) . .
F21 P2 F21 179.3(4) 2_556 .
F21 P2 F22 96.5(3) 2_556 2_556
F21 P2 F22 83.7(3) . 2_556
F21 P2 F22 83.7(3) 2_556 .
F21 P2 F22 96.5(3) . .
F21 P2 F23 77.8(3) 2_556 .
F21 P2 F23 102.9(3) . .
F21 P2 F23 102.9(3) 2_556 2_556
F21 P2 F23 77.8(3) . 2_556
F21 P2 F25 86.0(3) 2_556 2_556
F21 P2 F25 93.4(3) . 2_556
F21 P2 F25 93.4(3) 2_556 .
F21 P2 F25 86.0(3) . .
F22 P2 F22 144.8(6) 2_556 .
F23 P2 F22 60.7(4) . 2_556
F23 P2 F22 85.3(4) 2_556 2_556
F23 P2 F22 85.3(4) . .
F23 P2 F22 60.7(4) 2_556 .
F23 P2 F23 37.9(5) . 2_556
F23 P2 F25 139.7(4) . 2_556
F23 P2 F25 167.8(5) 2_556 2_556
F23 P2 F25 167.8(5) . .
F23 P2 F25 139.7(4) 2_556 .
F24 P2 F21 88.4(3) . 2_556
F24 P2 F21 91.4(3) 2_556 2_556
F24 P2 F21 91.4(3) . .
F24 P2 F21 88.4(3) 2_556 .
F24 P2 F22 36.2(4) . 2_556
F24 P2 F22 172.1(5) 2_556 2_556
F24 P2 F22 172.1(5) . .
F24 P2 F22 36.2(4) 2_556 .
F24 P2 F23 93.0(5) . .
F24 P2 F23 121.5(6) 2_556 .
F24 P2 F23 121.5(6) . 2_556
F24 P2 F23 93.0(5) 2_556 2_556
F24 P2 F24 144.6(10) . 2_556
F24 P2 F25 49.5(5) . 2_556
F24 P2 F25 95.2(6) 2_556 2_556
F24 P2 F25 95.2(6) . .
F24 P2 F25 49.5(5) 2_556 .
F25 P2 F22 85.4(4) 2_556 2_556
F25 P2 F22 129.6(4) . 2_556
F25 P2 F22 129.6(4) 2_556 .
F25 P2 F22 85.4(4) . .
F25 P2 F25 46.2(6) 2_556 .
C123 C124 C125 120.6(5) . .
F23 F22 P2 56.9(4) 2_556 .
F24 F22 P2 60.8(7) 2_556 .
F24 F22 F23 111.6(9) 2_556 2_556
C124 C125 C126 119.3(5) . .
P2 F23 F22 62.4(4) . 2_556
F23 F23 P2 71.1(2) 2_556 .
F23 F23 F22 109.0(9) 2_556 2_556
F22 F24 P2 83.0(8) 2_556 .
F22 F24 F25 152.2(10) 2_556 2_556
F25 F24 P2 70.8(5) 2_556 .
C125 C126 C121 120.8(5) . .
F24 F25 P2 59.7(4) 2_556 .
F25 F25 P2 66.9(3) 2_556 .
F25 F25 F24 125.7(5) 2_556 2_556
F31 P3 F31 180.0(4) 5_657 .
F32 P3 F31 88.7(3) 5_657 5_657
F32 P3 F31 91.3(3) . 5_657
F32 P3 F31 91.3(3) 5_657 .
F32 P3 F31 88.7(3) . .
F32 P3 F32 180.000(5) 5_657 .
F32 P3 F33 87.3(4) 5_657 .
F32 P3 F33 92.7(4) . .
F32 P3 F33 92.7(4) 5_657 5_657
F32 P3 F33 87.3(4) . 5_657
F33 P3 F31 86.2(4) . 5_657
F33 P3 F31 93.8(4) 5_657 5_657
F33 P3 F31 93.8(4) . .
F33 P3 F31 86.2(4) 5_657 .
F33 P3 F33 180.0(8) . 5_657
C132 C131 P12 123.5(4) . .
C132 C131 C136 118.2(5) . .
C136 C131 P12 118.3(4) . .
C133 C132 C131 120.4(6) . .
C134 C133 C132 120.8(6) . .
C135 C134 C133 119.4(6) . .
C134 C135 C136 120.5(6) . .
O1S C2S C1S 106.0(5) . .
C135 C136 C131 120.6(6) . .
C2S O1S C2S 111.3(6) . 2_556
C142 C141 P12 121.6(4) . .
C142 C141 C146 119.1(5) . .
C146 C141 P12 119.1(4) . .
C141 C142 C143 120.1(5) . .
C144 C143 C142 119.8(5) . .
C145 C144 C143 120.4(5) . .
C146 C145 C144 119.7(6) . .
C145 C146 C141 120.8(5) . .
C212 C211 P21 119.3(4) . .
C212 C211 C216 117.7(5) . .
C216 C211 P21 122.9(4) . .
C213 C212 C211 120.1(5) . .
C214 C213 C212 121.1(5) . .
C213 C214 C215 120.0(5) . .
C214 C215 C216 119.9(6) . .
C215 C216 C211 121.2(5) . .
C222 C221 P21 122.7(4) . .
C222 C221 C226 117.7(5) . .
C226 C221 P21 119.4(4) . .
C221 C222 C223 121.4(5) . .
C224 C223 C222 120.6(5) . .
C225 C226 C221 121.0(5) . .
C223 C224 C225 118.4(5) . .
C226 C225 C224 120.9(6) . .
C232 C231 P22 118.5(4) . .
C236 C231 P22 123.5(4) . .
C236 C231 C232 117.9(4) . .
C233 C232 C231 120.5(5) . .
C234 C233 C232 120.5(5) . .
C235 C234 C233 120.1(5) . .
C234 C235 C236 120.0(5) . .
C235 C236 C231 120.9(5) . .
C242 C241 P22 120.7(5) . .
C246 C241 P22 119.6(4) . .
C246 C241 C242 119.5(5) . .
C243 C242 C241 120.0(7) . .
C244 C243 C242 120.8(8) . .
C243 C244 C245 120.3(7) . .
C244 C245 C246 120.3(7) . .
C241 C246 C245 118.9(7) . .
C312 C311 P31 121.9(4) . .
C312 C311 C316 118.9(5) . .
C316 C311 P31 119.1(4) . .
C313 C312 C311 120.8(5) . .
C314 C313 C312 120.1(6) . .
C313 C314 C315 120.3(5) . .
C314 C315 C316 120.9(6) . .
C315 C316 C311 118.9(6) . .
C322 C321 P31 117.7(4) . .
C326 C321 P31 123.4(4) . .
C326 C321 C322 118.7(5) . .
C323 C322 C321 120.4(5) . .
C322 C323 C324 120.4(5) . .
C325 C324 C323 119.5(5) . .
C324 C325 C326 121.0(5) . .
C325 C326 C321 119.9(5) . .
C332 C331 P32 122.7(4) . .
C332 C331 C336 119.0(5) . .
C336 C331 P32 118.1(4) . .
C331 C332 C333 119.1(5) . .
C334 C333 C332 121.2(5) . .
C333 C334 C335 119.9(5) . .
C334 C335 C336 119.7(5) . .
C335 C336 C331 121.0(5) . .
C342 C341 P32 122.1(4) . .
C342 C341 C346 118.7(4) . .
C346 C341 P32 119.2(4) . .
C341 C342 C343 120.6(5) . .
C342 C343 C344 119.8(5) . .
C345 C344 C343 119.6(5) . .
C344 C345 C346 120.6(5) . .
C345 C346 C341 120.6(5) . .
C412 C411 P41 117.3(4) . .
C412 C411 C416 118.9(5) . .
C416 C411 P41 123.5(4) . .
C411 C412 C413 120.7(5) . .
C412 C413 C414 120.0(6) . .
C415 C414 C413 119.4(5) . .
C414 C415 C416 120.9(5) . .
C415 C416 C411 120.1(5) . .
C422 C421 P41 122.3(4) . .
C426 C421 P41 119.3(4) . .
C426 C421 C422 118.3(5) . .
C423 C422 C421 120.4(5) . .
C424 C423 C422 120.8(5) . .
C425 C424 C423 119.2(5) . .
C424 C425 C426 120.2(5) . .
C421 C426 C425 121.0(5) . .
C432 C431 P42 119.2(4) . .
C432 C431 C436 118.4(4) . .
C436 C431 P42 122.2(4) . .
C431 C432 C433 120.9(5) . .
C434 C433 C432 120.2(5) . .
C433 C434 C435 119.2(5) . .
C436 C435 C434 121.1(5) . .
C435 C436 C431 120.2(5) . .
C442 C441 P42 122.0(4) . .
C442 C441 C446 118.8(5) . .
C446 C441 P42 118.9(4) . .
C441 C442 C443 120.5(6) . .
C444 C443 C442 120.1(6) . .
C443 C444 C445 120.4(6) . .
C444 C445 C446 120.4(6) . .
C445 C446 C441 119.9(6) . .
C512 C511 P51 118.6(4) . .
C512 C511 C516 118.3(5) . .
C516 C511 P51 123.1(4) . .
C513 C512 C511 120.4(5) . .
C512 C513 C514 120.9(6) . .
C515 C514 C513 119.6(6) . .
C514 C515 C516 120.1(6) . .
C515 C516 C511 120.8(6) . .
C526 C521 P51 121.0(4) . .
C526 C521 C522 118.4(4) . .
C522 C521 P51 120.3(4) . .
C523 C522 C521 120.2(5) . .
C524 C523 C522 120.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.6610(9) .
Mo1 Mo3 2.6655(10) .
Mo1 S1 2.4231(13) .
Mo1 S2 2.4139(15) .
Mo1 S3 2.4043(15) .
Mo1 S4 2.3603(15) .
Mo1 P11 2.5458(17) .
Mo1 P12 2.5624(14) .
C524 C525 1.370(7) .
Mo2 Mo3 2.6660(10) .
Mo2 S1 2.4116(14) .
Mo2 S2 2.4168(14) .
Mo2 S3 2.3505(14) .
Mo2 S5 2.4141(14) .
Mo2 P21 2.5352(15) .
Mo2 P22 2.5390(15) .
Mo3 S1 2.4053(15) .
Mo3 S2 2.4286(14) .
Mo3 S4 2.3984(14) .
Mo3 S5 2.3509(14) .
Mo3 P31 2.5650(15) .
Mo3 P32 2.5433(15) .
C525 C526 1.382(7) .
Mo4 Mo5 2.6961(12) .
Mo4 Mo6 2.6704(10) .
Mo4 S6 2.4203(13) .
Mo4 S7 2.4001(13) .
Mo4 S8 2.4034(14) .
Mo4 S10 2.3469(15) .
Mo4 P41 2.5655(15) .
Mo4 P42 2.5646(14) .
Mo5 Mo6 2.6688(10) .
Mo5 S6 2.4421(13) .
Mo5 S7 2.3931(13) .
Mo5 S8 2.3847(14) .
Mo5 S9 2.3850(14) .
Mo5 P51 2.6012(14) .
Mo5 P52 2.5873(14) .
Mo6 S6 2.4393(13) .
Mo6 S7 2.3961(15) .
Mo6 S9 2.3683(15) .
Mo6 S10 2.4009(15) .
Mo6 P61 2.5885(15) .
Mo6 P62 2.5540(14) .
C531 C532 1.400(6) .
C531 C536 1.391(6) .
C532 C533 1.381(6) .
C533 C534 1.374(7) .
C534 C535 1.380(7) .
C535 C536 1.379(7) .
P11 C11 1.825(5) .
P11 C111 1.827(5) .
P11 C121 1.817(5) .
P12 C12 1.834(5) .
P12 C131 1.827(5) .
P12 C141 1.818(5) .
C541 C542 1.404(7) .
C541 C546 1.381(6) .
P21 C21 1.833(5) .
P21 C211 1.830(5) .
P21 C221 1.825(5) .
C542 C543 1.384(7) .
P22 C22 1.850(5) .
P22 C231 1.826(5) .
P22 C241 1.818(5) .
P31 C31 1.855(5) .
P31 C311 1.823(5) .
P31 C321 1.832(5) .
C543 C544 1.377(7) .
P32 C32 1.824(5) .
P32 C331 1.827(5) .
P32 C341 1.832(5) .
P41 C41 1.833(5) .
P41 C411 1.821(5) .
P41 C421 1.821(5) .
C544 C545 1.381(7) .
P42 C42 1.865(5) .
P42 C431 1.825(5) .
P42 C441 1.818(5) .
P51 C51 1.842(5) .
P51 C511 1.831(5) .
P51 C521 1.831(5) .
C545 C546 1.392(7) .
P52 C531 1.824(5) .
P52 C541 1.836(5) .
P52 C52 1.843(5) .
P61 C611 1.824(5) .
P61 C621 1.824(5) .
P61 C61 1.845(5) .
P62 C631 1.832(5) .
P62 C62 1.838(5) .
P62 C641 1.817(5) .
C11 C12 1.533(6) .
C611 C612 1.383(7) .
C611 C616 1.384(7) .
C612 C613 1.404(7) .
C613 C614 1.360(8) .
C614 C615 1.379(8) .
C21 C22 1.538(6) .
C615 C616 1.390(7) .
C621 C622 1.373(7) .
C621 C626 1.397(6) .
C31 C32 1.531(6) .
C622 C623 1.395(7) .
C623 C624 1.359(7) .
C624 C625 1.384(7) .
C41 C42 1.535(6) .
C625 C626 1.382(7) .
C631 C632 1.388(7) .
C631 C636 1.384(7) .
C632 C633 1.371(6) .
C51 C52 1.520(6) .
C633 C634 1.367(7) .
C634 C635 1.383(7) .
C635 C636 1.388(7) .
C61 C62 1.539(7) .
C641 C642 1.388(7) .
C641 C646 1.388(7) .
C642 C643 1.383(7) .
C111 C112 1.383(7) .
C111 C116 1.400(6) .
C643 C644 1.369(9) .
C112 C113 1.383(7) .
C644 C645 1.376(8) .
C113 C114 1.383(7) .
C645 C646 1.385(7) .
C114 C115 1.376(7) .
C115 C116 1.381(7) .
P1 F11 1.582(4) .
P1 F12 1.587(4) .
P1 F13 1.566(4) .
P1 F14 1.591(4) .
P1 F15 1.593(4) .
P1 F16 1.529(4) .
C121 C122 1.386(7) .
C121 C126 1.390(7) .
C122 C123 1.381(7) .
C123 C124 1.367(8) .
P2 F21 1.591(4) 2_556
P2 F21 1.591(4) .
P2 F22 1.689(8) 2_556
P2 F22 1.689(8) .
P2 F23 1.597(6) .
P2 F23 1.597(6) 2_556
P2 F24 1.485(7) .
P2 F24 1.485(7) 2_556
P2 F25 1.625(7) 2_556
P2 F25 1.625(7) .
C124 C125 1.377(8) .
F22 F23 1.662(12) 2_556
F22 F24 1.005(10) 2_556
C125 C126 1.384(7) .
F23 F22 1.662(12) 2_556
F23 F23 1.036(13) 2_556
F24 F22 1.005(10) 2_556
F24 F25 1.308(11) 2_556
F25 F24 1.308(11) 2_556
F25 F25 1.274(16) 2_556
P3 F31 1.553(5) 5_657
P3 F31 1.553(5) .
P3 F32 1.529(5) 5_657
P3 F32 1.529(5) .
P3 F33 1.534(6) .
P3 F33 1.534(6) 5_657
C131 C132 1.386(7) .
C131 C136 1.386(7) .
C132 C133 1.382(8) .
C133 C134 1.368(9) .
C1S C2S 1.524(8) .
C134 C135 1.365(9) .
C135 C136 1.385(7) .
C2S O1S 1.426(6) .
O1S C2S 1.426(6) 2_556
C141 C142 1.381(7) .
C141 C146 1.396(7) .
C142 C143 1.388(7) .
C143 C144 1.383(8) .
C144 C145 1.379(8) .
C145 C146 1.369(7) .
C211 C212 1.398(6) .
C211 C216 1.401(7) .
C212 C213 1.382(7) .
C213 C214 1.366(8) .
C214 C215 1.371(8) .
C215 C216 1.380(7) .
C221 C222 1.377(7) .
C221 C226 1.382(7) .
C222 C223 1.383(7) .
C223 C224 1.361(7) .
C226 C225 1.367(8) .
C224 C225 1.390(8) .
C231 C232 1.395(6) .
C231 C236 1.391(6) .
C232 C233 1.381(7) .
C233 C234 1.369(7) .
C234 C235 1.368(7) .
C235 C236 1.386(7) .
C241 C242 1.387(8) .
C241 C246 1.388(8) .
C242 C243 1.381(8) .
C243 C244 1.354(12) .
C244 C245 1.369(11) .
C245 C246 1.405(8) .
C311 C312 1.395(7) .
C311 C316 1.407(7) .
C312 C313 1.391(7) .
C313 C314 1.369(8) .
C314 C315 1.374(9) .
C315 C316 1.402(7) .
C321 C322 1.401(7) .
C321 C326 1.392(7) .
C322 C323 1.381(7) .
C323 C324 1.381(7) .
C324 C325 1.372(7) .
C325 C326 1.388(7) .
C331 C332 1.382(7) .
C331 C336 1.394(7) .
C332 C333 1.403(7) .
C333 C334 1.367(8) .
C334 C335 1.371(8) .
C335 C336 1.385(7) .
C341 C342 1.389(7) .
C341 C346 1.395(7) .
C342 C343 1.390(7) .
C343 C344 1.393(8) .
C344 C345 1.376(7) .
C345 C346 1.380(6) .
C411 C412 1.380(7) .
C411 C416 1.394(6) .
C412 C413 1.389(7) .
C413 C414 1.391(8) .
C414 C415 1.370(8) .
C415 C416 1.387(7) .
C421 C422 1.392(7) .
C421 C426 1.372(6) .
C422 C423 1.378(8) .
C423 C424 1.374(8) .
C424 C425 1.370(7) .
C425 C426 1.387(7) .
C431 C432 1.386(6) .
C431 C436 1.397(6) .
C432 C433 1.387(6) .
C433 C434 1.370(7) .
C434 C435 1.386(8) .
C435 C436 1.370(7) .
C441 C442 1.386(7) .
C441 C446 1.399(7) .
C442 C443 1.388(8) .
C443 C444 1.368(9) .
C444 C445 1.369(9) .
C445 C446 1.386(7) .
C511 C512 1.392(7) .
C511 C516 1.398(7) .
C512 C513 1.377(7) .
C513 C514 1.383(8) .
C514 C515 1.372(9) .
C515 C516 1.387(7) .
C521 C526 1.384(6) .
C521 C522 1.405(6) .
C522 C523 1.386(7) .
C523 C524 1.376(7) .
